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Molecule
3-[2-(2-Azidoethoxy)Ethoxy]Propanoic Acid
CAS: 1312309-63-9 · C7H13N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1312309-63-9
- Molecular Formula
- C7H13N3O4
- Molecular Mass
- 203.20 g/mol
Identifiers
CAS Registry Number
1312309-63-9
SMILES
[N-]=[N+]=NCCOCCOCCC(=O)O
InChI Key
IEHDSRSXQAOLJT-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N3O4/c8-10-9-2-4-14-6-5-13-3-1-7(11)12/h1-6H2,(H,11,12)
Names and Synonyms
- 3-[2-(2-Azidoethoxy)Ethoxy]Propanoic Acid Systematic Name
- Propanoic acid, 3-[2-(2-azidoethoxy)ethoxy]- Synonym
- 3-[2-(2-Azidoethoxy)ethoxy]propanoic acid Synonym
- 9-Azido-4,7-dioxanonanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.19799999999998 g/mol | RDKit | |
| 203.198 g/mol | RDKit | |
| Canonical SMILES | [N-]=[N+]=NCCOCCOCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N3O4/c8-10-9-2-4-14-6-5-13-3-1-7(11)12/h1-6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IEHDSRSXQAOLJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[2-(2-Azidoethoxy)ethoxy]propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.52000000000002 Ų | RDKit |
| 104.52 Ų | RDKit | |
| 104.27 Ų | chempirical lib | |
| LogP | 0.8046 | RDKit |
| Molar Refractivity | 47.903800000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 203.090605896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 203.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13N3O4.
